2-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,7-naphthyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile

C22H19F5N4O3S — CID 156573245

About 2-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,7-naphthyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile

2-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,7-naphthyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile (PubChem CID 156573245) has the molecular formula C22H19F5N4O3S and a molecular weight of 514.48 g/mol. Its IUPAC name is 2-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,7-naphthyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,7-naphthyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
• PubChem CID: 156573245
• Molecular Formula: C22H19F5N4O3S
• Molecular Weight: 514.48 g/mol
• Exact Mass: 514.11
• IUPAC Name: 2-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,7-naphthyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
• SMILES: CCS(=O)(=O)c1cc(C(C)(C)C#N)cnc1-c1cc2ccc(=O)n(CC(F)(F)C(F)(F)F)c2cn1
• InChI: InChI=1S/C22H19F5N4O3S/c1-4-35(33,34)17-8-14(20(2,3)11-28)9-30-19(17)15-7-13-5-6-18(32)31(16(13)10-29-15)12-21(23,24)22(25,26)27/h5-10H,4,12H2,1-3H3
• InChIKey: FIDGNPSEBUEFAI-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 105.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.48
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,7-naphthyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?

The IUPAC name of 2-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,7-naphthyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile (CID 156573245) is 2-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,7-naphthyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,7-naphthyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,7-naphthyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile is CCS(=O)(=O)c1cc(C(C)(C)C#N)cnc1-c1cc2ccc(=O)n(CC(F)(F)C(F)(F)F)c2cn1.

What is the InChIKey of 2-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,7-naphthyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?

The InChIKey is FIDGNPSEBUEFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O3S/c1-4-35(33,34)17-8-14(20(2,3)11-28)9-30-19(17)15-7-13-5-6-18(32)31(16(13)10-29-15)12-21(23,24)22(25,26)27/h5-10H,4,12H2,1-3H3.

What are the key properties of 2-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,7-naphthyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?

2-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,7-naphthyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile has a molecular weight of 514.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,7-naphthyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 156573245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).